95 |
|
* @param simParams |
96 |
|
* @note |
97 |
|
*/ |
98 |
< |
SimInfo(MakeStamps* stamps, std::vector<std::pair<MoleculeStamp*, int> >& molStampPairs, ForceField* ff, Globals* simParams); |
98 |
> |
SimInfo(ForceField* ff, Globals* simParams); |
99 |
|
virtual ~SimInfo(); |
100 |
|
|
101 |
|
/** |
450 |
|
void calcNdfRaw(); |
451 |
|
void calcNdfTrans(); |
452 |
|
|
453 |
+ |
ForceField* forceField_; |
454 |
+ |
Globals* simParams_; |
455 |
+ |
|
456 |
+ |
std::map<int, Molecule*> molecules_; /**< Molecule array */ |
457 |
+ |
|
458 |
|
/** |
459 |
|
* Adds molecule stamp and the total number of the molecule with same molecule stamp in the whole |
460 |
|
* system. |
461 |
|
*/ |
462 |
|
void addMoleculeStamp(MoleculeStamp* molStamp, int nmol); |
458 |
– |
|
459 |
– |
MakeStamps* stamps_; |
460 |
– |
ForceField* forceField_; |
461 |
– |
Globals* simParams_; |
462 |
– |
|
463 |
– |
std::map<int, Molecule*> molecules_; /**< Molecule array */ |
463 |
|
|
464 |
|
//degress of freedom |
465 |
|
int ndf_; /**< number of degress of freedom (excludes constraints), ndf_ is local */ |